2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile
TL;DR: 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile (CAS 1024728-99-1) is a chemical compound with molecular formula C14H13NO3S and molecular weight 275.0616 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(5-hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile
Also Known As: 2-(5-HYDROXYBENZO[C]2,5-OXATHIOLEN-2-YLIDENE)-4,4-DIMETHYL-3-OXOPENTANENITRILE, 2-(5-hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile, 2-(5-hydroxy-2H-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile, 2-(5-hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxo-pentanenitrile
Technical Specifications
| Molecular Formula | C14H13NO3S |
| Molecular Weight | 275.0616 g/mol |
| XLogP | 3.0 |
| Topological Polar Surface Area (TPSA) | 95.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 275.0616 Da |
| Heavy Atoms | 19 |
| Complexity | 469.0 |
| SMILES | CC(C)(C)C(=O)C(=C1OC2=C(S1)C=C(C=C2)O)C#N |
| InChIKey | HXRFADGTSOLVAI-UHFFFAOYSA-N |
Chemical Property Profile of 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile
Property Insights of 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile
The XLogP value of 3.0 indicates that 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile. Following Lipinski's Rule of Five, 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The CAS number of 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile is 1024728-99-1.
What is the molecular formula of 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The molecular formula of 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile is C14H13NO3S.
What is the molecular weight of 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The molecular weight of 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile is 275.0616 g/mol.
Where can I buy 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
You can request a quote for 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
Yes, CoreyChem provides custom synthesis services for 2-(5-Hydroxy-1,3-benzoxathiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.